A1JNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C15 | sing | 1.38Å | 1.31Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C12 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O8 | sing | 1.45Å | 1.49Å | |
| C15 | N5 | doub | 1.30Å | 1.34Å | Aromatic |
| C15 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| N5 | C13 | sing | 1.33Å | 1.43Å | Aromatic |
| S2 | C14 | sing | 1.76Å | 1.73Å | Aromatic |
| O8 | C8 | sing | 1.34Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O6 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
| C13 | C6 | sing | 1.48Å | 1.41Å | |
| C8 | O7 | doub | 1.21Å | 1.20Å | |
| N3 | O6 | sing | 1.42Å | 1.41Å | |
| N3 | C6 | doub | 1.30Å | 1.29Å | |
| C6 | C5 | sing | 1.48Å | 1.52Å | |
| C5 | O5 | doub | 1.21Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| O4 | C4 | doub | 1.21Å | 1.19Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | sing | 1.52Å | 1.55Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C15 | N5 | 123.3° | 125.3° |
| N4 | C15 | S2 | 124.7° | 125.2° |
| C15 | N4 | H23 | 109.5° | 120.0° |
| C15 | N4 | H10 | 109.5° | 120.0° |
| C11 | C9 | C12 | 110.2° | 109.4° |
| C11 | C9 | C10 | 110.3° | 109.4° |
| C11 | C9 | O8 | 100.9° | 109.5° |
| C9 | C11 | H4 | 109.5° | 109.5° |
| C9 | C11 | H5 | 109.5° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.5° |
| C12 | C9 | C10 | 112.0° | 109.5° |
| C12 | C9 | O8 | 113.0° | 109.5° |
| C9 | C12 | H7 | 109.5° | 109.4° |
| C9 | C12 | H8 | 109.5° | 109.5° |
| C9 | C12 | H9 | 109.5° | 109.5° |
| C10 | C9 | O8 | 110.0° | 109.5° |
| C9 | C10 | H1 | 109.5° | 109.5° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | O8 | C8 | 126.8° | 117.0° |
| N5 | C15 | S2 | 112.0° | 109.5° |
| C15 | N5 | C13 | 112.0° | 116.9° |
| C15 | S2 | C14 | 90.8° | 90.1° |
| N5 | C13 | C14 | 112.4° | 115.2° |
| N5 | C13 | C6 | 120.2° | 122.4° |
| S2 | C14 | C13 | 111.4° | 108.3° |
| S2 | C14 | H11 | 124.3° | 125.9° |
| O8 | C8 | C7 | 112.9° | 120.0° |
| O8 | C8 | O7 | 124.7° | 120.0° |
| C8 | C7 | O6 | 110.5° | 109.5° |
| C7 | C8 | O7 | 122.5° | 120.0° |
| C8 | C7 | H21 | 109.2° | 109.4° |
| C8 | C7 | H22 | 109.2° | 109.5° |
| C7 | O6 | N3 | 108.8° | 114.0° |
| O6 | C7 | H21 | 109.2° | 109.5° |
| O6 | C7 | H22 | 109.2° | 109.5° |
| C14 | C13 | C6 | 127.4° | 122.4° |
| C13 | C14 | H11 | 124.3° | 125.9° |
| C13 | C6 | N3 | 118.3° | 120.0° |
| C13 | C6 | C5 | 122.7° | 120.0° |
| O6 | N3 | C6 | 112.0° | 120.0° |
| N3 | C6 | C5 | 119.0° | 120.0° |
| C6 | C5 | O5 | 120.2° | 120.0° |
| C6 | C5 | N2 | 114.9° | 120.0° |
| O5 | C5 | N2 | 124.9° | 120.0° |
| C5 | N2 | C3 | 124.0° | 120.0° |
| C5 | N2 | H20 | 118.0° | 120.0° |
| N2 | C3 | C4 | 106.3° | 109.5° |
| N2 | C3 | C2 | 109.6° | 109.5° |
| N2 | C3 | H18 | 111.5° | 109.5° |
| C3 | N2 | H20 | 118.0° | 120.0° |
| O4 | C4 | C3 | 115.6° | 120.0° |
| O4 | C4 | H19 | 122.2° | 120.0° |
| C4 | C3 | C2 | 109.1° | 109.4° |
| C4 | C3 | H18 | 110.1° | 109.5° |
| C3 | C4 | H19 | 122.2° | 120.0° |
| C3 | C2 | C1 | 117.4° | 109.4° |
| C3 | C2 | N1 | 108.4° | 109.5° |
| C3 | C2 | H16 | 105.6° | 109.4° |
| C2 | C3 | H18 | 110.1° | 109.4° |
| C1 | C2 | N1 | 112.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 105.6° | 109.5° |
| C2 | N1 | S1 | 123.3° | 120.0° |
| N1 | C2 | H16 | 106.4° | 109.5° |
| C2 | N1 | H17 | 105.9° | 120.0° |
| O1 | S1 | N1 | 113.3° | 106.4° |
| O1 | S1 | O2 | 119.1° | 123.2° |
| O1 | S1 | O3 | 107.3° | 106.4° |
| N1 | S1 | O2 | 107.5° | 106.4° |
| N1 | S1 | O3 | 97.6° | 107.2° |
| S1 | N1 | H17 | 105.9° | 120.0° |
| O2 | S1 | O3 | 109.9° | 106.4° |
| S1 | O3 | H25 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.4° | 109.4° |
| H14 | C1 | H15 | 109.4° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.5° |
| H23 | N4 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C15 | N5 | S2 | 179.4° | 179.6° |
| N4 | C15 | N5 | C13 | 175.1° | 180.0° |
| N4 | C15 | S2 | C14 | 178.0° | 179.9° |
| C15 | N4 | H23 | H10 | 120.0° | 180.0° |
| C11 | C9 | C12 | C10 | 123.1° | 120.0° |
| C11 | C9 | C12 | O8 | 112.0° | 120.0° |
| C11 | C9 | C10 | O8 | 110.4° | 120.0° |
| C11 | C9 | O8 | C8 | 174.2° | 60.0° |
| C11 | C9 | C10 | H1 | 180.0° | 60.0° |
| C11 | C9 | C10 | H2 | 60.0° | 180.0° |
| C11 | C9 | C10 | H3 | 60.0° | 59.9° |
| C9 | C11 | H4 | H5 | 120.0° | 120.0° |
| C9 | C11 | H4 | H6 | 120.0° | 120.0° |
| C9 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C9 | C12 | H7 | 180.0° | 179.9° |
| C11 | C9 | C12 | H8 | 60.0° | 60.0° |
| C11 | C9 | C12 | H9 | 60.0° | 60.0° |
| C12 | C9 | C10 | O8 | 126.6° | 120.0° |
| C12 | C9 | O8 | C8 | 56.6° | 180.0° |
| C12 | C9 | C10 | H1 | 56.9° | 179.9° |
| C12 | C9 | C10 | H2 | 177.0° | 60.0° |
| C12 | C9 | C10 | H3 | 63.0° | 60.0° |
| C12 | C9 | C11 | H4 | 180.0° | 60.0° |
| C12 | C9 | C11 | H5 | 60.0° | 60.0° |
| C12 | C9 | C11 | H6 | 60.0° | 180.0° |
| C9 | C12 | H7 | H8 | 120.0° | 120.0° |
| C9 | C12 | H7 | H9 | 120.0° | 120.0° |
| C9 | C12 | H8 | H9 | 120.0° | 120.0° |
| C10 | C9 | O8 | C8 | 69.4° | 60.0° |
| C9 | C10 | H1 | H2 | 120.0° | 120.1° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | C9 | C11 | H4 | 55.9° | 60.0° |
| C10 | C9 | C11 | H5 | 175.9° | 180.0° |
| C10 | C9 | C11 | H6 | 64.1° | 60.0° |
| C10 | C9 | C12 | H7 | 56.9° | 60.0° |
| C10 | C9 | C12 | H8 | 63.1° | 180.0° |
| C10 | C9 | C12 | H9 | 176.9° | 60.0° |
| C9 | O8 | C8 | C7 | 11.0° | 180.0° |
| C9 | O8 | C8 | O7 | 168.9° | 0.0° |
| O8 | C9 | C10 | H1 | 69.6° | 60.0° |
| O8 | C9 | C10 | H2 | 50.4° | 60.0° |
| O8 | C9 | C10 | H3 | 170.4° | 180.0° |
| O8 | C9 | C11 | H4 | 60.3° | 180.0° |
| O8 | C9 | C11 | H5 | 59.7° | 60.0° |
| O8 | C9 | C11 | H6 | 179.6° | 60.0° |
| O8 | C9 | C12 | H7 | 68.0° | 60.1° |
| O8 | C9 | C12 | H8 | 172.0° | 60.0° |
| O8 | C9 | C12 | H9 | 52.0° | 180.0° |
| N5 | C15 | S2 | C14 | 1.5° | 0.2° |
| C15 | N5 | C13 | C14 | 12.0° | 0.4° |
| C15 | N5 | C13 | C6 | 166.9° | 179.8° |
| N5 | C15 | N4 | H23 | 0.0° | 0.1° |
| N5 | C15 | N4 | H10 | 120.0° | 180.0° |
| S2 | C15 | N5 | C13 | 5.4° | 0.4° |
| C15 | S2 | C14 | C13 | 8.4° | 0.0° |
| C15 | S2 | C14 | H11 | 171.6° | 180.0° |
| S2 | C15 | N4 | H23 | 179.3° | 179.5° |
| S2 | C15 | N4 | H10 | 59.4° | 0.5° |
| N5 | C13 | C14 | S2 | 12.9° | 0.2° |
| N5 | C13 | C14 | C6 | 178.8° | 179.8° |
| N5 | C13 | C6 | N3 | 1.2° | 175.3° |
| N5 | C13 | C6 | C5 | 178.5° | 4.7° |
| N5 | C13 | C14 | H11 | 167.0° | 179.7° |
| S2 | C14 | C13 | H11 | 180.0° | 179.9° |
| S2 | C14 | C13 | C6 | 165.9° | 180.0° |
| O8 | C8 | C7 | O7 | 179.9° | 180.0° |
| O8 | C8 | C7 | O6 | 173.3° | 180.0° |
| O8 | C8 | C7 | H21 | 53.2° | 60.0° |
| O8 | C8 | C7 | H22 | 66.6° | 60.0° |
| C8 | C7 | O6 | H21 | 120.1° | 120.0° |
| C8 | C7 | O6 | H22 | 120.1° | 120.0° |
| C8 | C7 | O6 | N3 | 143.6° | 180.0° |
| C8 | C7 | H21 | H22 | 119.5° | 120.0° |
| O6 | C7 | C8 | O7 | 6.5° | 0.0° |
| C7 | O6 | N3 | C6 | 85.3° | 180.0° |
| O6 | C7 | H21 | H22 | 119.5° | 120.0° |
| C14 | C13 | C6 | N3 | 180.0° | 4.9° |
| C14 | C13 | C6 | C5 | 0.2° | 175.0° |
| C13 | C6 | N3 | O6 | 116.2° | 174.9° |
| C13 | C6 | N3 | C5 | 179.7° | 180.0° |
| C13 | C6 | C5 | O5 | 63.1° | 174.5° |
| C13 | C6 | C5 | N2 | 117.3° | 5.6° |
| C6 | C13 | C14 | H11 | 14.2° | 0.0° |
| O7 | C8 | C7 | H21 | 126.7° | 120.0° |
| O7 | C8 | C7 | H22 | 113.6° | 120.0° |
| O6 | N3 | C6 | C5 | 64.1° | 5.0° |
| N3 | O6 | C7 | H21 | 96.2° | 60.0° |
| N3 | O6 | C7 | H22 | 23.5° | 60.0° |
| N3 | C6 | C5 | O5 | 117.2° | 5.5° |
| N3 | C6 | C5 | N2 | 62.4° | 174.5° |
| C6 | C5 | O5 | N2 | 179.6° | 180.0° |
| C6 | C5 | N2 | C3 | 176.8° | 174.7° |
| C6 | C5 | N2 | H20 | 3.1° | 5.4° |
| O5 | C5 | N2 | C3 | 3.6° | 5.4° |
| O5 | C5 | N2 | H20 | 176.4° | 174.6° |
| C5 | N2 | C3 | H20 | 180.0° | 180.0° |
| C5 | N2 | C3 | C4 | 90.1° | 85.0° |
| C5 | N2 | C3 | C2 | 152.0° | 155.0° |
| C5 | N2 | C3 | H18 | 29.9° | 35.0° |
| N2 | C3 | C4 | O4 | 56.9° | 0.0° |
| N2 | C3 | C4 | C2 | 118.1° | 120.0° |
| N2 | C3 | C4 | H18 | 121.0° | 120.0° |
| N2 | C3 | C2 | H18 | 123.0° | 120.0° |
| N2 | C3 | C2 | C1 | 64.1° | 60.0° |
| N2 | C3 | C2 | N1 | 167.0° | 180.0° |
| N2 | C3 | C2 | H16 | 53.3° | 60.0° |
| N2 | C3 | C4 | H19 | 123.1° | 180.0° |
| O4 | C4 | C3 | H19 | 180.0° | 180.0° |
| O4 | C4 | C3 | C2 | 61.2° | 120.1° |
| O4 | C4 | C3 | H18 | 177.9° | 120.0° |
| C4 | C3 | C2 | H18 | 120.9° | 119.9° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | N1 | 50.9° | 60.0° |
| C4 | C3 | C2 | H16 | 62.8° | 60.1° |
| C4 | C3 | N2 | H20 | 89.8° | 95.0° |
| C3 | C2 | C1 | N1 | 126.9° | 120.0° |
| C3 | C2 | C1 | H16 | 117.4° | 119.9° |
| C3 | C2 | N1 | H16 | 113.2° | 120.0° |
| C3 | C2 | N1 | S1 | 127.0° | 145.0° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H14 | 60.0° | 60.0° |
| C3 | C2 | C1 | H15 | 60.0° | 60.0° |
| C3 | C2 | N1 | H17 | 5.2° | 35.0° |
| C2 | C3 | C4 | H19 | 118.8° | 60.0° |
| C2 | C3 | N2 | H20 | 28.0° | 25.0° |
| C1 | C2 | N1 | H16 | 115.2° | 120.0° |
| C1 | C2 | N1 | S1 | 101.4° | 95.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | N1 | H17 | 136.8° | 84.9° |
| C1 | C2 | C3 | H18 | 58.9° | 60.0° |
| C2 | N1 | S1 | O1 | 7.5° | 178.6° |
| C2 | N1 | S1 | H17 | 121.9° | 179.9° |
| C2 | N1 | S1 | O2 | 141.2° | 48.5° |
| C2 | N1 | S1 | O3 | 105.1° | 65.0° |
| N1 | C2 | C1 | H13 | 53.1° | 60.0° |
| N1 | C2 | C1 | H14 | 66.9° | 60.0° |
| N1 | C2 | C1 | H15 | 173.1° | 180.0° |
| N1 | C2 | C3 | H18 | 70.0° | 60.0° |
| O1 | S1 | N1 | O2 | 133.7° | 132.9° |
| O1 | S1 | N1 | O3 | 112.6° | 113.6° |
| O1 | S1 | O2 | O3 | 124.3° | 123.0° |
| O1 | S1 | N1 | H17 | 114.4° | 1.5° |
| O1 | S1 | O3 | H25 | 0.0° | 66.5° |
| N1 | S1 | O2 | O3 | 105.2° | 114.1° |
| S1 | N1 | C2 | H16 | 13.9° | 25.0° |
| N1 | S1 | O3 | H25 | 117.4° | 180.0° |
| O2 | S1 | N1 | H17 | 19.3° | 131.4° |
| O2 | S1 | O3 | H25 | 130.9° | 66.5° |
| O3 | S1 | N1 | H17 | 133.0° | 115.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H16 | 62.6° | 60.0° |
| H14 | C1 | C2 | H16 | 177.4° | 180.0° |
| H15 | C1 | C2 | H16 | 57.4° | 59.9° |
| H16 | C2 | N1 | H17 | 108.0° | 155.0° |
| H16 | C2 | C3 | H18 | 176.3° | 180.0° |
| H18 | C3 | C4 | H19 | 2.1° | 60.0° |
| H18 | C3 | N2 | H20 | 150.1° | 145.0° |
